Free Energy Simulations over Creation/annihilation Paths for a Flexible Solute
نویسنده
چکیده
The inclusion of molecular flexibility into free energy simulations over creation/annihilation paths has been analyzed. A new formalism is presented for such simulations with the intramolecular degrees of freedom being active during the simulation and a recently introduced path is reviewed that allows the inclusion of the flexibility using separate simulations.
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